General Information of the Compound
Compound ID
CP0049090
Compound Name
(+)5-Allyl-10-methoxy-2,2,4-trimethyl-2,5-dihydro-1H-6-oxa-1-aza-chrysene
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Synonyms
(+)5-Allyl-10-methoxy-2,2,4-trimethyl-2,5-dihydro-1H-6-oxa-1-aza-chrysene
(+/-)5-Allyl-10-methoxy-2,2,4-trimethyl-2,5-dihydro-1H-6-oxa-1-aza-chrysene
5-Allyl-10-methoxy-2,2,4-trimethyl-2,5-dihydro-1H-6-oxa-1-aza-chrysene
5-Allyl-2,2,4-trimethyl-10-methoxy-2,5-dihydro-1H-1-aza-6-oxachrysene
5-allyl-10-methoxy-2,2,4-trimethyl-2,5-dihydro-1H-chromeno[3,4-f]quinoline
A-224817.0
A-240610.0
AL-43
AL-438
BDBM50107347
CHEMBL266282
SCHEMBL4172433
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Structure
Formula
C23H25NO2
Molecular Weight
347.458
Canonical SMILES
COc1cccc2OC(CC=C)c3c(ccc4NC(C)(C)C=C(C)c34)-c12
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InChI
InChI=1S/C23H25NO2/c1-6-8-18-22-15(21-17(25-5)9-7-10-19(21)26-18)11-12-16-20(22)14(2)13-23(3,4)24-16/h6-7,9-13,18,24H,1,8H2,2-5H3
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InChIKey
CZSDJYXNNJQXBB-UHFFFAOYSA-N
Physicochemical Property
logP
5.9792
Rotatable Bonds
3
Heavy Atom Count
26
Polar Areas
30.49
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
26

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 9906282
SID: 57304395
ChEMBL ID
CHEMBL266282
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00967, Glucocorticoid receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000063 Hep-G2
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 13 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000044 CV-1
 Cell Line Info 
Chlorocebus aethiops (Green monkey)  1
1
EC50 = 33 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000012 Sf21
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 2.5 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( AL-43 )
Drug Name AL-43
Target(s)
Androgen receptor messenger RNA (AR mRNA)
 Target Info 
Inhibitor
Progesterone receptor (PGR)
 Target Info 
Inhibitor
Mineralocorticoid receptor (MR)
 Target Info 
Inhibitor
Glucocorticoid receptor messenger RNA (GCR mRNA)
 Target Info 
Inhibitor